Viscosity of Saturated Liquid Dimethyl Ether from (227 to 343) K

Wu, Jiangtao; Liu, Zhigang; Bi, and Shengshan; Meng, Xianyang

doi:10.1021/je0256232

Cited by 49 publications

(43 citation statements)

References 4 publications

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“…A number of adsorbent materials, such as mesoporous silica, mesoporous hybrid xerogel and activated carbon, have been used as adsorbents for elimination of water soluble organic pollutants. [91][92][93][94][95][96][97][98] However, these adsorbents often suffer from either low/limited adsorption capacity or ineffi cient desorption; moreover, almost all of them lack the ability of recycling and reuse. [ 47 ] Alternatively, recent work has illustrated that bulky porous graphene materials shows high adsorption capacity and excellent recycling ability.…”

Section: Elimination Of Water Soluble Organic Pollutantsmentioning

confidence: 99%

Porous Graphene Materials for Water Remediation

Niu

Liu

Zhang

et al. 2014

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Water remediation has been a critical issue over the past decades due to the expansion of wastewater discharge to the environment. Currently, a variety of functional materials have been successfully prepared for water remediation applications. Among them, graphene is an attractive candidate due to its high specific surface area, tunable surface behavior, and high strength. This Concept paper summarizes the design strategy of porous graphene materials and their applications in water remediation, such as the cleanup of oil, removal of heavy metal ions, and elimination of water soluble organic contaminants. The progress made so far will guide further development in structure design strategy of porous materials based on graphene and exploration of such materials in environmental remediation.

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Section: Elimination Of Water Soluble Organic Pollutantsmentioning

confidence: 99%

Porous Graphene Materials for Water Remediation

Niu

Liu

Zhang

et al. 2014

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“…B in the form of a more The thermodynamic observables against which the parametrization was performed are: (i) the density ρ liq of the pure liquid; (ii) the vaporization enthalpy ∆H vap of the pure liquid; (iii) the hydration free energy ∆G wat of the compound; (iv) the solvation free energy ∆G che of the compound in cyclohexane. The experimental standard values for these four quantities at 1 bar and, unless otherwise specified, 298.15 K are reported inTable 1based on Refs [126][127][128][129][130][131][132][133][134][135][136][137][138][139][140][141][142][143][144]. .…”

mentioning

confidence: 99%

“…All the calculated quantities are reported along with an estimate of the statistical error, calculated as the standard deviation over five independent simulation repeats (for D and ε, see Sections II.4.5 and II.4.7), or using block-averaging 1 over a single simulation (for all other quantities).For each property, experimental data was usually only available for a subset of the 57 molecules. The corresponding experimental values are listed inTable B.3 based onRefs [126][127][128][129][130][131][132][133][134][135][136][137][138][139][140][141][142][143][144][174][175][176][177][178][179][180][181][182][183][184][185][186]. .The classical[187][188][189][190] (i.e.…”

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confidence: 99%

A GROMOS-Compatible Force Field for Small Organic Molecules in the Condensed Phase: The 2016H66 Parameter Set

Horta

Merz

Fuchs

et al. 2016

J. Chem. Theory Comput.

144

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This article reports on the calibration and validation of a new GROMOS-compatible parameter set 2016H66 for small organic molecules in the condensed phase. The calibration is based on 62 organic molecules spanning the chemical functions alcohol, ether, aldehyde, ketone, carboxylic acid, ester, amine, amide, thiol, sulfide, and disulfide, as well as aromatic compounds and nucleic-acid bases. For 57 organic compounds, the calibration targets are the experimental pure-liquid density ρliq and the vaporization enthalpy ΔHvap, as well as the hydration free energy ΔGwat and the solvation free energy ΔGche in cyclohexane, at atmospheric pressure and at (or close to) room temperature. The final root-mean-square deviations (RMSD) for these four quantities over the set of compounds are 32.4 kg m(-3), 3.5 kJ mol(-1), 4.1 kJ mol(-1), and 2.1 kJ mol(-1), respectively, and the corresponding average deviations (AVED) are 1.0 kg m(-3), 0.2 kJ mol(-1), 2.6 kJ mol(-1), and 1.0 kJ mol(-1), respectively. For the five nucleic-acid bases, the parametrization is performed by transferring the final 2016H66 parameters from analogous organic compounds followed by a slight readjustment of the charges to reproduce the experimental water-to-chloroform transfer free energies ΔGtrn. The final RMSD for this quantity over the five bases is 1.7 kJ mol(-1), and the corresponding AVED is 0.8 kJ mol(-1). As an initial validation of the 2016H66 set, seven additional thermodynamic, transport, and dielectric properties are calculated for the 57 organic compounds in the liquid phase. The agreement with experiment in terms of these additional properties is found to be reasonable, with significant deviations typically affecting either a specific chemical function or a specific molecule. This suggests that in most cases, a classical force-field description along with a careful parametrization against ρliq, ΔHvap, ΔGwat, and ΔGche results in a model that appropriately describes the liquid in terms of a wide spectrum of its physical properties.

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“…The thermophysical properties of dimethyl ether are indispensable for optimum design of energy-conversion systems and selection of the refrigerant. Our group has already acquired a lot of experimental data for dimethyl ether on various thermophysical properties, such as vapor pressure [2], critical properties and saturation densities [3], surface tension [4], saturated liquid viscosity [5], liquid thermal conductivity [6] and gaseous thermal conductivity [7].…”

Section: Introductionmentioning

confidence: 99%